(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride

C14H20ClN3O4 — CID 120787079

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-9(10-3-2-4-11(7-10)17(19)20)16-14(18)13-6-5-12(8-15)21-13;/h2-4,7,9,12-13H,5-6,8,15H2,1H3,(H,16,18);1H/t9?,12-,13+;/m1./s1
InChIKeyNIQIKLVWBFVHDB-XTFJIDLNSA-N
MW329.78 g/mol
LogP1.70
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120787079) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120787079
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-9(10-3-2-4-11(7-10)17(19)20)16-14(18)13-6-5-12(8-15)21-13;/h2-4,7,9,12-13H,5-6,8,15H2,1H3,(H,16,18);1H/t9?,12-,13+;/m1./s1
InChIKeyNIQIKLVWBFVHDB-XTFJIDLNSA-N
XLogP1.70
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[1-(3,4-difluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784096
(2S,5R)-5-(aminomethyl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]oxolane-2-carboxamide
CID 120793588
(2S,5R)-5-(aminomethyl)-N-[(1S)-1-pyridin-3-ylethyl]oxolane-2-carboxamide
CID 120799038
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
(2S,5R)-5-(aminomethyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798285
(2S,5R)-5-(aminomethyl)-N-[1-(4-phenoxyphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791365
(2S,5R)-5-(aminomethyl)-N-[1-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784065
(2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787279
(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dimethylphenyl)ethyl]oxolane-2-carboxamide
CID 120793696
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120794703
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride (CID 120787079) is (2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride is CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is NIQIKLVWBFVHDB-XTFJIDLNSA-N. The full InChI is InChI=1S/C14H19N3O4.ClH/c1-9(10-3-2-4-11(7-10)17(19)20)16-14(18)13-6-5-12(8-15)21-13;/h2-4,7,9,12-13H,5-6,8,15H2,1H3,(H,16,18);1H/t9?,12-,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 329.78 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120787079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).